DOCSLIB.ORG

Instructor Since 2013

Total Page：16

File Type：pdf, Size：1020Kb

Download full-text PDF Read full-text
Instructor Since 2013 INSTRUCTOR SINCE 2013 • 20 years experience in the IT industry • Over 6 years of teaching experience • MDS, Nexus and UCS technologies • Expertise in Cisco Data Center Switches (Nexus, MDS and Catalyst), HyperFlex, UCS, Cloud Computing and Virtualization, BGP, MPLS, IP Telephony and strong PAUL LEE operating system skills SENIOR TECHNICAL INSTRUCTOR PROFILE Paul currently serves as Senior Technical Instructor CERTIFICATIONS at Firefly. He has a long history of working with Cisco Partners. Paul has extensive experience in network CCSI, CCNP, CCVP design, consulting and implementation skills for Data DC Specialist, UC Center switches. He is also considered one of the top Specialist, IT expert NSX and SDN experts in the Asia Pacific region. With a career spanning the last twenty years, Paul’s working knowledge gives him invaluable expertise as an LANGUAGES instructor. English Paul graduated from Korea National Open University in Korean 1995, and from the YonAm College of Engineering in 1992. RECENT COURSES DELIVERED AWARDS • Cisco ACI Test Drive™ 2016 CCSI Instructor • ACI-SE Bootcamp Excellence Award • Configuring Cisco Nexus 9000 Switches in ACI Mode • FlexPod Test Drive™ • Cisco HyperFlex Systems • Cisco MDS and Nexus Training Classes www.fireflyeducate.com The best instructor with passion. (Firefly Student) INSTRUCTOR SINCE 2010 • Over 6 years of experience teaching Cisco Certified Data Center courses • Expertise in Cisco Data Center Network design and implementation, Storage Area Networks, Data back and archiving, Software Engineering, Python ADAM BALABAN programming SENIOR TECHNICAL PROFILE INSTRUCTOR Adam currently serves as Technical Instructor at Firefly. CERTIFICATIONS His teaching experience includes programming methods, Cisco Certified Systems algorithms and data-structures, computer architecture and Instructor (CCSI) low-level programming, operating systems and concurrent programming, formal specifications and software Cisco Internetwork Expert engineering. (CCIE), Storage Networking Cisco Certified Network His major professional interests include the design and Professional Data Center implementation of Data Center Networks, Storage Area (CCNP DC) Networks (SAN), Software Defined Networks (SDN), Data Backup and Archiving, the methodology and practice of LANGUAGES Software Engineering, and Python programming. English Adam graduated from Warsaw University with a MSc in Computer Science, and PhD of Mathematics. Polish RECENT COURSES DELIVERED AWARDS • Cisco ACI Test Drive™ 2016 CCSI Instructor • Configuring Cisco MDS 9000 Series Switches Excellence Award • FlexPod Test Drive™ • Cisco MDS Test Drive™ • Cisco Nexus 9000 Test Drive™ • Cisco UCS Test Drive™ • Cisco HyperFlex Systems • Cisco MDS and Nexus Training Classes www.fireflyeducate.com Adam is a great trainer with an understanding from the “engineer” viewpoint (Firefly Student) INSTRUCTOR SINCE 2015 • Over 20 years of experience as a Technical Instructor and IT Project Lead • Expertise in DevOps, Cisco Metapod and Enterprise Architecture JOHN KIDD PROFILE SENIOR TECHNICAL John is a seasoned IT lead and instructor with the ability INSTRUCTOR to architect, develop and design solutions, manage development teams and successfully deliver under multiple project processes (Agile and traditional). He has CERTIFICATIONS strong customer-facing and presentational skills. His technical skills include the use of Apache Spark, Cisco B.S., Texas Tech University Metapod, CouchDB, DevOps, Enterprise Architecture, Esper, Hadoop, Hibernate, JEE, jQuery, JMS, Mule ESB, LANGUAGES MySQL, MavenSpring, OSGI and Postgres. He has served as the Vice President for Research & Development for English IEX Workforce Management Group NICE Systems. He also runs his own consultancy designing and implementing web services layers, as well as managing and designing enterprise integration projects and data architectures. His work as CTO for the VSE Group involved mentoring and leading a team of 18 developers on various projects, as well as the design and implementation of Internet- based LOB applications in Java and J2EE technologies. RECENT COURSES DELIVERED • Firefly DevOps Landscape • Cisco Metapod™ Top Gun John has the unique talent of taking very complex technical material and being able to explain it in a clear, concise and understandable way, without overwhelming the learner. www.fireflyeducate.com (Paul Calhoun, QDiligence) INSTRUCTOR SINCE 2010 • Over 9 years experience as a trainer in the IT industry • Founder and CEO of a successful software company developing backup utilities for UNIX • Established own consultancy and moved into training in the mid 2000s. ERIC LOWE PROFILE SENIOR INSTRUCTOR Eric brings a weath of experience to the IT industry, which he now uses to motivate and challenge existing vendor and partner sales and technical teams. Having run both software and hardware businesses and worked with CERTIFICATIONS OEMs, distributors, resellers and end users, Eric is able to empathize and tune sales strategies for specific clients. CompTIA CTT+ His approach is to focus on the real needs of organizations and how to best map IT solutions to those needs without getting involved in detailed “speed and feed” discussions. He can also act as a mentor for teams who are striving to LANGUAGES engage with higher-level personnel in organizations. He also runs his own consultancy designing and implementing English web services layers, as well as managing and designing enterprise integration projects and data architectures. Working with a Pan European Distributor client of Firefly, he has recently developed and delivered (customized) Sales Enablement Courses covering Cloud and Analytics. RECENT COURSES DELIVERED • Application Business Relevance Eric delivered an excellent course with the quality that • Application-Driven Opportunities for Account I have come to expect from Managers Firefly in general. • Aryaka Foundation Course for Sales Teams (Firefly Student) • Big Data 103: Anatomy of a Deal • Data Center Business Relevance • FlexPod Test Drive™ • Technical Opportunity Planning for Sales and Pre-Sales www.fireflyeducate.com INSTRUCTOR SINCE 2014 • Over 20 years of experience as a technical instructor • 35-year track record within the ICT industry, focused on collaboration and learning • Specializes in Cisco sales, soft skills and technical training delivery and course development DAVID STOOKE PROFILE SENIOR TECHNICAL David has a 35-year track record within the ICT industry, INSTRUCTOR focusing on collaboration and learning. His breadth of experience is represented by the senior roles held over the past two decades. From helping to champion the early use of advanced digital imaging technology in training and business CERTIFICATIONS presentations; gaining recognition for innovation in his own freelance training and performance management Cisco Certified Systems sessions; to helping deliver ILT and multi-platform sales & technical curriculum to the channel partner communities of Instructor (CCSI) major IT vendors. David has helped thousands of resellers Cisco Certified Business achieve Cisco Partner status by delivering Cisco certified sales and technical curriculum to over 5,500 of their individuals to Instructor (CCBI) meet the certification and specialization requirements of the Cisco Channel Partner program. He achieves one of the highest Certified Cisco Virtual Instructor average CSAT scores, providing a consistently high ILT, virtual MBA, University of Bristol and online training experience. Working with a Pan European Distributor client of Firefly, he LANGUAGES has recently developed and delivered (customized) Sales Enablement courses covering Mobility, Security, Unified English Collaboration and Wireless/PI. These were targeted at the sales and services teams and took them through from industry basics to exploring business drivers and the changing relationship of AWARDS IT and business. 2016 CCSI Instructor RECENT COURSES DELIVERED Excellence Award • Cisco Selling Business Outcomes • Enterprise Networking Self Drive: Wireless for Business Mobility, IWAN and Opex Lite • Nexus 9k Partner Enablement David has a fantastic ability to impart knowledge, www.fireflyeducate.com motivate and inspire delegates! (Firefly Student) INSTRUCTOR SINCE 2013 • Over 16 years of experience as a trainer in the IT industry • Over 20k hours of teaching • Expertise in ACI, Cisco Data Center, Cisco HyperFlex, ALBERTO ESTRELLA Nexus, UCS, UCSD, MDS, Cisco ONE, IOSXR, TECHNICAL INSTRUCTOR NXOS, NX9K, Networking Implementation, Routing & Switching, Service Providers, Storage Area Networks PROFILE CERTIFICATIONS Alberto has over 16 years of experience in consulting, Cisco Certified Systems design, implementation and the management of networks Instructor (CCSI), CCNA as well as training for new technologies. He has been Storage Support and Design teaching since 1999 with Microsoft Win NT.40 and Cisco Specialist, DC Support Learning since 2000. Alberto is experienced in learning and Design Specialist, solutions and the development of learning projects. He has additionally worked as a contract designer for Data Center, UCS Support and Design Routing & Switching solutions and Cisco Data Center Specialist, Cisco Learning deployments. Virtual Instructor, Written DC CCIE Alberto graduated from Instituto Politécnico Nacional (Mexico City, Mexico) in 2000. LANGUAGES RECENT COURSES DELIVERED English • Cisco ACI Test Drive™ Spanish • FlexPod Test Drive™ • Cisco HyperFlex Test Drive™ and HyperFlex Fundamentals for SEs • Cisco
Load more

Recommended publications
  • Dr. David Danovich
    Dr. David Danovich ! 14 January 2021 (h-index: 34; 124 publications) Personal Information Name: Contact information Danovich David Private: Nissan Harpaz st., 4/9, Jerusalem, Date of Birth: 9371643 Israel June 29, 1959 Mobile: +972-54-4768669 E-mail: [email protected] Place of Birth: Irkutsk, USSR Work: Institute of Chemistry, The Hebrew Citizenship: University, Edmond Safra Campus, Israeli Givat Ram, 9190401 Jerusalem, Israel Marital status: Phone: +972-2-6586934 Married +2 FAX: +972-2-6584033 E-mail: [email protected] Current position 1992- present: Senior computational chemist and scientific programmer in the Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem, Israel Scientific skills Very experienced scientific researcher with demonstrated ability to implement ab initio molecular electronic structure and valence bond calculations for obtaining insights into physical and chemical properties of molecules and materials. Extensive expertise in implementation of Molecular Orbital Theory based on ab initio methods such as Hartree-Fock theory (HF), Density Functional Theory (DFT), Moller-Plesset Perturbation theory (MP2-MP5), Couple Cluster theories [CCST(T)], Complete Active Space (CAS, CASPT2) theories, Multireference Configuration Interaction (MRCI) theory and modern ab initio valence bond theory (VBT) methods such as Valence Bond Self Consistent Field theory (VBSCF), Breathing Orbital Valence Bond theory (BOVB) and its variants (like D-BOVB, S-BOVB and SD-BOVB), Valence Bond Configuration Interaction theory (VBCI), Valence Bond Perturbation theory (VBPT). Language skills Advanced Conversational English, Russian Hebrew Academic background 1. Undergraduate studies, 1978-1982 Master of Science in Physics, June 1982 Irkutsk State University, USSR Dr. David Danovich ! 2. Graduate studies, 1984-1989 Ph.
    [Show full text]
  • Jaguar 5.5 User Manual Copyright © 2003 Schrödinger, L.L.C
    Jaguar 5.5 User Manual Copyright © 2003 Schrödinger, L.L.C. All rights reserved. Schrödinger, FirstDiscovery, Glide, Impact, Jaguar, Liaison, LigPrep, Maestro, Prime, QSite, and QikProp are trademarks of Schrödinger, L.L.C. MacroModel is a registered trademark of Schrödinger, L.L.C. To the maximum extent permitted by applicable law, this publication is provided “as is” without warranty of any kind. This publication may contain trademarks of other companies. October 2003 Contents Chapter 1: Introduction.......................................................................................1 1.1 Conventions Used in This Manual.......................................................................2 1.2 Citing Jaguar in Publications ...............................................................................3 Chapter 2: The Maestro Graphical User Interface...........................................5 2.1 Starting Maestro...................................................................................................5 2.2 The Maestro Main Window .................................................................................7 2.3 Maestro Projects ..................................................................................................7 2.4 Building a Structure.............................................................................................9 2.5 Atom Selection ..................................................................................................10 2.6 Toolbar Controls ................................................................................................11
    [Show full text]
  • Trends in Atomistic Simulation Software Usage [1.3]
    A LiveCoMS Perpetual Review Trends in atomistic simulation software usage [1.3] Leopold Talirz1,2,3*, Luca M. Ghiringhelli4, Berend Smit1,3 1Laboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingenierie Chimiques, Valais, École Polytechnique Fédérale de Lausanne, CH-1951 Sion, Switzerland; 2Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l’Ingénieur, École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland; 3National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland; 4The NOMAD Laboratory at the Fritz Haber Institute of the Max Planck Society and Humboldt University, Berlin, Germany This LiveCoMS document is Abstract Driven by the unprecedented computational power available to scientific research, the maintained online on GitHub at https: use of computers in solid-state physics, chemistry and materials science has been on a continuous //github.com/ltalirz/ rise. This review focuses on the software used for the simulation of matter at the atomic scale. We livecoms-atomistic-software; provide a comprehensive overview of major codes in the field, and analyze how citations to these to provide feedback, suggestions, or help codes in the academic literature have evolved since 2010. An interactive version of the underlying improve it, please visit the data set is available at https://atomistic.software. GitHub repository and participate via the issue tracker. This version dated August *For correspondence: 30, 2021 [email protected] (LT) 1 Introduction Gaussian [2], were already released in the 1970s, followed Scientists today have unprecedented access to computa- by force-field codes, such as GROMOS [3], and periodic tional power.
    [Show full text]
  • Density Functional Theory for Transition Metals and Transition Metal Chemistry
    REVIEW ARTICLE www.rsc.org/pccp | Physical Chemistry Chemical Physics Density functional theory for transition metals and transition metal chemistry Christopher J. Cramer* and Donald G. Truhlar* Received 8th April 2009, Accepted 20th August 2009 First published as an Advance Article on the web 21st October 2009 DOI: 10.1039/b907148b We introduce density functional theory and review recent progress in its application to transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and range-separated functionals, band theory, software, validation tests, and applications to spin states, magnetic exchange coupling, spectra, structure, reactivity, and catalysis, including molecules, clusters, nanoparticles, surfaces, and solids. 1. Introduction chemical systems, in part because its cost scales more favorably with system size than does the cost of correlated WFT, and yet Density functional theory (DFT) describes the electronic states it competes well in accuracy except for very small systems. This of atoms, molecules, and materials in terms of the three- is true even in organic chemistry, but the advantages of DFT dimensional electronic density of the system, which is a great are still greater for metals, especially transition metals. The simplification over wave function theory (WFT), which involves reason for this added advantage is static electron correlation. a3N-dimensional antisymmetric wave function for a system It is now well appreciated that quantitatively accurate 1 with N electrons. Although DFT is sometimes considered the electronic structure calculations must include electron correlation. B ‘‘new kid on the block’’, it is now 45 years old in its modern It is convenient to recognize two types of electron correlation, 2 formulation (more than half as old as quantum mechanics the first called dynamical electron correlation and the second 3,4 itself), and it has roots that are almost as ancient as the called static correlation, near-degeneracy correlation, or non- Schro¨ dinger equation.
    [Show full text]
  • 1 Advances in Electronic Structure Theory: Gamess a Decade Later Mark S. Gordon and Michael W. Schmidt Department of Chemistry A
    ADVANCES IN ELECTRONIC STRUCTURE THEORY: GAMESS A DECADE LATER MARK S. GORDON AND MICHAEL W. SCHMIDT DEPARTMENT OF CHEMISTRY AND AMES LABORATORY, IOWA STATE UNIVERSITY, AMES, IA 50011 Abstract. Recent developments in advanced quantum chemistry and quantum chemistry interfaced with model potentials are discussed, with the primary focus on new implementations in the GAMESS electronic structure suite of programs. Applications to solvent effects and surface science are discussed. 1. Introduction The past decade has seen an extraordinary growth in novel new electronic structure methods and creative implementations of these methods. Concurrently, there have been important advances in “middleware”, software that enables the implementation of efficient electronic structure algorithms. Combined with continuing improvements in computer and interconnect hardware, these advances have extended both the accuracy of computations and the sizes of molecular systems to which such methods may be applied. The great majority of the new computational chemistry algorithms have found their way into one or more broadly distributed electronic structure packages. Since this work focuses on new features of the GAMESS (General Atomic and Molecular Electronic Structure System1) suite of codes, it is important at the outset to recognize the many other packages that offer both similar and complementary features. These include ACES2 CADPAC3, DALTON4, GAMESS-UK5, HYPERCHEM6, JAGUAR7, MOLCAS8 MOLPRO9, NWChem10, PQS11, PSI312, Q-Chem13, SPARTAN14, TURBOMOLE15, and UT-Chem16. Some1,3,4,10 of these packages are distributed at no cost to all, or to academic users, while others are commercial packages, but all are generally available to users without restriction or constraint. Indeed, the developers of these codes frequently collaborate to share features, a practice that clearly benefits all of their users.
    [Show full text]
  • Openmolcas: from Source Code to Insight Ignacio Fdez
    Article Cite This: J. Chem. Theory Comput. XXXX, XXX, XXX−XXX pubs.acs.org/JCTC OpenMolcas: From Source Code to Insight Ignacio Fdez. Galvan,́ 1,2 Morgane Vacher,1 Ali Alavi,3 Celestino Angeli,4 Francesco Aquilante,5 Jochen Autschbach,6 Jie J. Bao,7 Sergey I. Bokarev,8 Nikolay A. Bogdanov,3 Rebecca K. Carlson,7,9 Liviu F. Chibotaru,10 Joel Creutzberg,11,12 Nike Dattani,13 Mickael̈ G. Delcey,1 Sijia S. Dong,7,14 Andreas Dreuw,15 Leon Freitag,16 Luis Manuel Frutos,17 Laura Gagliardi,7 Fredé rić Gendron,6 Angelo Giussani,18,19 Leticia Gonzalez,́ 20 Gilbert Grell,8 Meiyuan Guo,1,21 Chad E. Hoyer,7,22 Marcus Johansson,12 Sebastian Keller,16 Stefan Knecht,16 Goran Kovacevič ,́ 23 Erik Kallman,̈ 1 Giovanni Li Manni,3 Marcus Lundberg,1 Yingjin Ma,16 Sebastian Mai,20 Joaõ Pedro Malhado,24 Per Åke Malmqvist,12 Philipp Marquetand,20 Stefanie A. Mewes,15,25 Jesper Norell,11 Massimo Olivucci,26,27,28 Markus Oppel,20 Quan Manh Phung,29 Kristine Pierloot,29 Felix Plasser,30 Markus Reiher,16 Andrew M. Sand,7,31 Igor Schapiro,32 Prachi Sharma,7 Christopher J. Stein,16,33 Lasse Kragh Sørensen,1,34 Donald G. Truhlar,7 Mihkel Ugandi,1,35 Liviu Ungur,36 Alessio Valentini,37 Steven Vancoillie,12 Valera Veryazov,12 Oskar Weser,3 Tomasz A. Wesołowski,5 Per-Olof Widmark,12 Sebastian Wouters,38 Alexander Zech,5 J. Patrick Zobel,12 and Roland Lindh*,2,39 1Department of Chemistry − Ångström Laboratory, Uppsala University, P.O.
    [Show full text]
  • Pushing Back the Limit of Ab-Initio Quantum Transport Simulations On
    1 Pushing Back the Limit of Ab-initio Quantum Transport Simulations on Hybrid Supercomputers Mauro Calderara∗, Sascha Bruck¨ ∗, Andreas Pedersen∗, Mohammad H. Bani-Hashemian†, Joost VandeVondele†, and Mathieu Luisier∗ ∗Integrated Systems Laboratory, ETH Zurich,¨ 8092 Zurich,¨ Switzerland †Nanoscale Simulations, ETH Zurich,¨ 8093 Zurich,¨ Switzerland ABSTRACT The capabilities of CP2K, a density-functional theory package and OMEN, a nano-device simulator, are combined to study transport phenomena from first-principles in unprecedentedly large nanostructures. Based on the Hamil- tonian and overlap matrices generated by CP2K for a given system, OMEN solves the Schr¨odinger equation with open boundary conditions (OBCs) for all possible electron momenta and energies. To accelerate this core operation a robust algorithm called SplitSolve has been developed. It allows to simultaneously treat the OBCs on CPUs and the Schr¨odinger equation on GPUs, taking advantage of hybrid nodes. Our key achievements on the Cray-XK7 Titan are (i) a reduction in time-to-solution by more than one order of magnitude as compared to standard methods, enabling the simulation of structures with more than 50000 atoms, (ii) a parallel efficiency of 97% when scaling from 756 up to 18564 nodes, and (iii) a sustained performance of 15 DP-PFlop/s. arXiv:1812.01396v1 [physics.comp-ph] 4 Dec 2018 1. INTRODUCTION The fabrication of nanostructures has considerably improved over the last couple of years and is rapidly ap- proaching the point where individual atoms are reliably manipulated and assembled according to desired patterns. There is still a long way to go before such processes enter mass production, but exciting applications have already been demonstrated: a low-temperature single-atom transistor [1], atomically precise graphene nanoribbons [2], or van der Waals heterostructures based on metal-dichalcogenides [3] were recently synthesized.
    [Show full text]
  • Scale QM/MM-MD Simulations and Its Application to Biomolecular Systems
    PUPIL: a Software Integration System for Multi- scale QM/MM-MD Simulations and its Application to Biomolecular Systems Juan Torras, 1 * B.P. Roberts, 2 G.M. Seabra, 3and S.B. Trickey 4 * 1Department of Chemical Engineering, EEI, Universitat Politècnica de Catalunya, Av. Pla de la Massa 8, Igualada 08700, Spain 2 Centre for eResearch, The University of Auckland, Private Bag 92019, Auckland 1142 New Zealand 3Departamento de Química Fundamental, Universidade Federal de Pernambuco, Cidade Universitária, Recife, Pernambuco CEP 50.740-540, Brazil 4Department of Physics, Department of Chemistry, and Quantum Theory Project, Univ. of Florida, Gainesville Florida 32611-8435, USA * Corresponding Authors: [email protected] and [email protected] 1 Abstract PUPIL (Program for User Package Interfacing and Linking) implements a distinctive multi-scale approach to hybrid quantum mechanical/molecular mechanical molecular dynamics (QM/MM-MD) simulations. Originally developed to interface different external programs for multi-scale simulation with applications in the materials sciences, PUPIL is finding increasing use in the study of complex biological systems. Advanced MD techniques from the external packages can be applied readily to a hybrid QM/MM treatment in which the forces and energy for the QM region can be computed by any of the QM methods available in any of the other external packages. Here we give a survey of PUPIL design philosophy, main features, and key implementation decisions, with an orientation to biomolecular simulation. We discuss recently implemented features which enable highly realistic simulations of complex biological systems which have more than one active site that must be treated concurrently.
    [Show full text]
  • Organic & Biomolecular Chemistry
    Organic & Biomolecular Chemistry Accepted Manuscript This is an Accepted Manuscript, which has been through the Royal Society of Chemistry peer review process and has been accepted for publication. Accepted Manuscripts are published online shortly after acceptance, before technical editing, formatting and proof reading. Using this free service, authors can make their results available to the community, in citable form, before we publish the edited article. We will replace this Accepted Manuscript with the edited and formatted Advance Article as soon as it is available. You can find more information about Accepted Manuscripts in the Information for Authors. Please note that technical editing may introduce minor changes to the text and/or graphics, which may alter content. The journal’s standard Terms & Conditions and the Ethical guidelines still apply. In no event shall the Royal Society of Chemistry be held responsible for any errors or omissions in this Accepted Manuscript or any consequences arising from the use of any information it contains. www.rsc.org/obc Page 1 of 6 CREATED USING THE RSC ARTICLEOrganic TEMPLATE & Biomolecular (VER. 3.0 OOo) - SEE WWW.RSC.ORG/ELECTRONICFILESChemistry FOR DETAILS www.rsc.org/xxxxxx | XXXXXXXX Expanding DP4: Application to drug compounds and automation Kristaps Ermanis,a Kevin E. B. Parkes,b Tatiana Agbackb and Jonathan M. Goodman*c Received (in XXX, XXX) Xth XXXXXXXXX 200X, Accepted Xth XXXXXXXXX 200X First published on the web Xth XXXXXXXXX 200X DOI: 10.1039/b00000000x The DP4 parameter, which provides a confidence level for NMR assignment, has been widely used to help assign the structures of many stereochemically-rich molecules.
    [Show full text]
  • Computational Chemistry at the Petascale: Tools in the Tool Box
    Computational chemistry at the petascale: tools in the tool box Robert J. Harrison [email protected] [email protected] The DOE funding • This work is funded by the U.S. Department of Energy, the division of Basic Energy Science, Office of Science, under contract DE-AC05-00OR22725 with Oak Ridge National Laboratory. This research was performed in part using – resources of the National Energy Scientific Computing Center which is supported by the Office of Energy Research of the U.S. Department of Energy under contract DE-AC03-76SF0098, – and the Center for Computational Sciences at Oak Ridge National Laboratory under contract DE-AC05-00OR22725 . Chemical Computations on Future High-end Computers Award #CHE 0626354, NSF Cyber Chemistry • NCSA (T. Dunning, PI) • U. Tennessee (Chemistry, EE/CS) • U. Illinois UC (Chemistry) • U. Pennsylvania (Chemistry) • Conventional single processor performance no longer increasing exponentially – Multi-core • Many “corners” of chemistry will increasingly be best served by non-conventional technologies – GP-GPU, FPGA, MD Grape/Wine Award No: NSF CNS-0509410 Project Title: Collaborative research: CAS-AES: An integrated framework for compile-time/run-time support for multi-scale applications on high-end systems Investigators: P. Sadayappan (PI) G. Baumgartner, D. Bernholdt, R.J. Harrison, J. Nieplocha, J. Ramanujam and A. Rountev Institution: The Ohio State University Louisiana State University University of Tennessee, Knoxville Website: Description of Graphic Image: http://www.cse.ohio-state.edu/~saday/ A tree-based algorithm (here in 1D, but in actuality in 3-12D) is naturally implemented via recursion. The data in subtrees is managed in chunks and the computation expressed very compactly.
    [Show full text]
  • What Is the Price of Open-Source Software? 8 9 Anna I
    The Journal of Physical Chemistry Letters This document is confidential and is proprietary to the American Chemical Society and its authors. Do not copy or disclose without written permission. If you have received this item in error, notify the sender and delete all copies. What is the Price of Open -Source Software? Journal: The Journal of Physical Chemistry Letters Manuscript ID: jz-2015-01258h Manuscript Type: Viewpoint Date Submitted by the Author: 13-Jun-2015 Complete List of Authors: Krylov, Anna; University of Southern California, Dept. of Chemistry Herbert, John; The Ohio State University, Chemistry Furche, Filipp; University of California, Irvine, Chemistry Head-Gordon, Martin; University of California, Berkeley, Chemistry Knowles, Peter; Cardiff University, School of Chemistry Lindh, Roland; Chemistry - Ångström Laboratory, Theoretical Chemistry Manby, Frederick; University of Bristol, School of Chemistry Pulay, Peter; University of Arkansas, Chemistry and Biochemistry Skylaris, Chris-Kriton; University of Southampton, Werner, Hans-Joachim; Universitaet Stuttgart, Institut fuer Theoretische Chemie ACS Paragon Plus Environment Page 1 of 6 The Journal of Physical Chemistry Letters 1 2 3 4 5 6 7 What is the price of open-source software? 8 9 Anna I. Krylov,1∗ John M. Herbert,2† Filipp Furche,3 10 Martin Head-Gordon,4 Peter J. Knowles,5 Roland Lindh,6 Frederick R. Manby,7 11 8 9 10 12 Peter Pulay, Chris-Kriton Skylaris, and Hans-Joachim Werner 13 14 1Dept. of Chemistry, University of Southern California, Los Angeles, California, USA 15 2Dept. of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio, USA 16 3Dept. of Chemistry, University of California, Irvine, California, USA 17 4 18 Dept.
    [Show full text]
  • The Aomix Manual and the FAQ Webpage, You Cannot Resolve Your Problem, Contact the Aomix Developer with the Detailed Description of Your Problem
    AOMix version 6.94 Software Manual Dr. S. I. Gorelsky, AOMix manual (www.sg-chem.net) Updated on January 21, 2021 AOMix is a user-friendly, comprehensive package for the molecular orbital analysis. AOMix calculates percentage contributions of different molecular fragments (atoms, ligands, groups of atomic orbitals / basis functions, groups of fragment molecular orbitals, etc.) to molecular orbitals from output files generated by different computational chemistry packages and produces data tables (in the ASCII text format) with relevant MO information, condensed Fukui functions, etc. In addition, it generates total, partial and overlap population density-of-states (DOS) plots and can be used for MO composition analysis in systems with many fragments. It also calculates the MO compositions in the basis of fragment molecular orbitals (FOs), occupation numbers for FOs and atomic orbitals (AOs), and, if the number of fragments is greater than 1, the amounts of electron donation / back-donation between molecular fragments (charge decomposition analysis, CDA), electronic polarizations of fragments, and generates plot data for MO interaction diagrams. In addition, it can be used for Morokuma’s energy decomposition analysis (EDA) and to generate a guess wave function of multi-fragment molecular systems from the wave functions of fragments. The software calculates total and free valence indices of fragments, 2-center (Wiberg, Löwdin, and Mayer) and 3-, 4-, 5- and 6-center bond orders between molecular fragments (which can be defined as atoms, groups of atoms, or groups of atomic orbitals) and performs the Löwdin population analysis. The software can be also used for recovery of the initial guess (as the converged wave function) and the analysis of spin-unrestricted MO calculations: the program projects β-spin molecular orbitals on to -spin molecular orbitals and prints the overlap matrix i j .
    [Show full text]